1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea

C29H19F3N8O2 — CID 118596911

About 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea

1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596911) has the molecular formula C29H19F3N8O2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596911
• Molecular Formula: C29H19F3N8O2
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.16
• IUPAC Name: 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cnc(Oc2ccc(-c3cnc4cnccn34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
• InChI: InChI=1S/C29H19F3N8O2/c30-29(31,32)20-5-8-23(19-2-1-9-33-13-19)24(12-20)39-27(41)38-21-14-36-28(37-15-21)42-22-6-3-18(4-7-22)25-16-35-26-17-34-10-11-40(25)26/h1-17H,(H2,38,39,41)
• InChIKey: NEMNPJFGIKNBRX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 119.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 118596911) is 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnc4cnccn34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1.

What is the InChIKey of 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

The InChIKey is NEMNPJFGIKNBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N8O2/c30-29(31,32)20-5-8-23(19-2-1-9-33-13-19)24(12-20)39-27(41)38-21-14-36-28(37-15-21)42-22-6-3-18(4-7-22)25-16-35-26-17-34-10-11-40(25)26/h1-17H,(H2,38,39,41).

What are the key properties of 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 568.52 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).